(3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one

C20H30O2 — CID 44567223

IUPAC(3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one
SMILESC=C1CC/C=C(\C)CCC2=C(C(C)C)C(=O)C[C@@]2(C)C[C@H]1O
InChIInChI=1S/C20H30O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)17(21)11-20(16,5)12-18(19)22/h7,13,17,21H,4,6,8-12H2,1-3,5H3/b14-7+/t17-,20-/m1/s1
InChIKeyXVLUZPKWCBLGKQ-NIYLOASJSA-N
MW302.46 g/mol
LogP4.75
Rot. Bonds1

About (3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one

(3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one (PubChem CID 44567223) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one.

Molecular Properties

Compound Name(3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one
PubChem CID44567223
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one
SMILESC=C1CC/C=C(\C)CCC2=C(C(C)C)C(=O)C[C@@]2(C)C[C@H]1O
InChIInChI=1S/C20H30O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)17(21)11-20(16,5)12-18(19)22/h7,13,17,21H,4,6,8-12H2,1-3,5H3/b14-7+/t17-,20-/m1/s1
InChIKeyXVLUZPKWCBLGKQ-NIYLOASJSA-N
XLogP4.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one?
The IUPAC name of (3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one (CID 44567223) is (3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one.
What is the SMILES notation for (3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one?
The canonical SMILES for (3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one is C=C1CC/C=C(\C)CCC2=C(C(C)C)C(=O)C[C@@]2(C)C[C@H]1O.
What is the InChIKey of (3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one?
The InChIKey is XVLUZPKWCBLGKQ-NIYLOASJSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)17(21)11-20(16,5)12-18(19)22/h7,13,17,21H,4,6,8-12H2,1-3,5H3/b14-7+/t17-,20-/m1/s1.
What are the key properties of (3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one?
(3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one has a molecular weight of 302.46 g/mol, XLogP of 4.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one is sourced from PubChem (CID 44567223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).